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	hartrees
Energy at 0K	-186.895997
Energy at 298.15K
HF Energy	-186.895997
Nuclear repulsion energy	91.842960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3201	3201	6.03	91.31	0.60	0.75
2	A'	3071	3071	19.39	113.61	0.09	0.17
3	A'	2265	2265	29.38	233.11	0.23	0.37
4	A'	1680	1680	23.01	63.04	0.20	0.34
5	A'	1499	1499	13.06	28.62	0.37	0.54
6	A'	1214	1214	10.34	2.81	0.68	0.81
7	A'	951	951	5.35	2.47	0.03	0.05
8	A'	621	621	3.22	5.09	0.16	0.27
9	A'	249	249	5.63	8.75	0.44	0.62
10	A"	1095	1095	20.06	0.89	0.75	0.86
11	A"	773	773	0.87	1.80	0.75	0.86
12	A"	360	360	6.78	0.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.106	-1.565
N2	-0.601	-0.493
C3	0.000	0.709
N4	0.400	1.811
H5	-0.425	-2.519
H6	1.202	-1.572

	C1	N2	C3	N4	H5	H6
C1		1.2844	2.2767	3.3885	1.0915	1.0965
N2	1.2844		1.3439	2.5114	2.0340	2.1015
C3	2.2767	1.3439		1.1718	3.2560	2.5783
N4	3.3885	2.5114	1.1718		4.4075	3.4763
H5	1.0915	2.0340	3.2560	4.4075		1.8827
H6	1.0965	2.1015	2.5783	3.4763	1.8827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.034	N2	C1	H5	117.531
N2	C1	H6	123.738	N2	C3	N4	173.372
H5	C1	H6	118.731

All results from a given calculation for H₂CNCN (cyanamide, methylene)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.530
2	N	0.628
3	C	0.500
4	N	-0.486
5	H	-0.602
6	H	-0.569

	x	y	z	Total
	0.474	-4.485	0.000	4.510
CHELPG
AIM
ESP

	x	y	z
x	4.705	0.343	0.000
y	0.343	9.281	0.000
z	0.000	0.000	3.723

<r²>	71.221
(<r²>)^1/2	8.439

All results from a given calculation for H2CNCN (cyanamide, methylene)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for H₂CNCN (cyanamide, methylene)